(2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid

C25H30N4O3 — CID 58370365

IUPAC(2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C2=NCN=N2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C25H30N4O3/c1-4-5-10-22(30)29(23(17(2)3)25(31)32)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)24-26-16-27-28-24/h6-9,11-14,17,23H,4-5,10,15-16H2,1-3H3,(H,31,32)/t23-/m0/s1
InChIKeyLCAKKVOBOFZCIN-QHCPKHFHSA-N
MW434.54 g/mol
LogP5.15
Rot. Bonds10

About (2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid

(2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid (PubChem CID 58370365) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
PubChem CID58370365
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C2=NCN=N2)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C25H30N4O3/c1-4-5-10-22(30)29(23(17(2)3)25(31)32)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)24-26-16-27-28-24/h6-9,11-14,17,23H,4-5,10,15-16H2,1-3H3,(H,31,32)/t23-/m0/s1
InChIKeyLCAKKVOBOFZCIN-QHCPKHFHSA-N
XLogP5.15
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid (CID 58370365) is (2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C2=NCN=N2)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
The InChIKey is LCAKKVOBOFZCIN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-4-5-10-22(30)29(23(17(2)3)25(31)32)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)24-26-16-27-28-24/h6-9,11-14,17,23H,4-5,10,15-16H2,1-3H3,(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid?
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[pentanoyl-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 58370365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).